Cover Image

Thermoelectric Properties of Copper-based Chalcopyrite Semiconductors Cu$MX_2$ ($M$ = Al, Ga, and In; $X$ = S, Se, and Te) from First-Principles Calculations

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Xiong, Wu, Xia, Zhonghao, Han, Zhongjuan, Yao, Dong, He, Jiangang
Format:	Preprint
Published:	2025
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Synergetic Enhancement of Power Factors and Suppression of Lattice Thermal Conductivities via Biaxial Strain in ScAgSe$_2$ and TmAgTe$_2$
by: Xiong, Wu, et al.
Published: (2025)

Stacking-dependent thermoelectric transport in layered Sc_2Si_2Te_6 from first principles
by: Han, Zhongjuan, et al.
Published: (2026)

Forbidden p-d Orbital Coupling Accelerates High-Power-Factor Materials Discovery
by: Xiong, Wu, et al.
Published: (2025)

Hierarchy of Exchange-Correlation Functionals in Computing Lattice Thermal Conductivities of Rocksalt and Zincblende Semiconductors
by: Wei, Jiacheng, et al.
Published: (2024)

Strong Intra- and Interchain Orbital Coupling Leads to Multiband and High Thermoelectric Performance in Na$_2$Au$X$ ($X$ = P, As, Sb, and Bi)
by: Xia, Zhonghao, et al.
Published: (2025)

Microscopic Origin of the Ultralow Lattice Thermal Conductivity in Vacancy-Ordered Halide Double Perovskites Cs$_2BX_6$ ($B$ = Zr, Pd, Sn, Te, Hf, and Pt; $X$= Cl, Br, and I)
by: Cao, Lingzhi, et al.
Published: (2026)

Stacking-Dependent Electronic Properties in GaSe/GaTe Heterobilayers: A First-Principles Study
by: Liu, Hsin-Yi, et al.
Published: (2025)

Structural, Optoelectronic, Thermoelectric, and Mechanical Properties of Orthorhombic RbAgX (X = S, Se, Te) Chalcogenides: A First‐Principles Study
by: Faiq Umar, et al.
Published: (2026)

Bidirectional Optimization onto Thermoelectric Performance via Hydrostatic-Pressure in Chalcopyrite AgXTe2 (X=In, Ga)
by: Guo, Siqi, et al.
Published: (2024)

Weak Polar Optical Phonon Scattering Decouples Electron and Phonon Transport in Layered Thermoelectric Materials
by: Xia, Zhonghao, et al.
Published: (2026)

Strain‐Dependent Electronic, Optical, and Thermoelectric Properties of ZnX 2 Z 4 (X = Sc, Y; Z = S, Se) Spinel Compounds from First‐Principles Calculations
by: Ubaid Ur Rahman, et al.
Published: (2026)

First‐Principles Study of Structural and Elastic, Electronic, and Thermoelectric Properties of PdSe2
by: Akbar Abbas, et al.
Published: (2024)

Correction to First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl 2 SnX 3 (X = S, Se, Te)
Published: (2024)

Optoelectronic and Thermoelectric Properties of High-Performance AlSb Semiconductors
by: Nematov, Dilshod, et al.
Published: (2026)

First‐Principles Investigation of Electronic and Thermodynamic Properties of Honeycomb CuSe
by: Attia Batool, et al.
Published: (2024)

Ductile P‐Type AgCu(Se,S,Te) Thermoelectric Materials
by: Kelin Shen, et al.
Published: (2024)

A Comparison of Electronic, Dielectric, and Thermoelectric Properties of Monolayer of HfX2N4(X = Si, Ge) through First-Principles Calculations
by: Das, Chayan, et al.
Published: (2024)

DFT‐Based Investigation of Electronic, Optical, and Thermoelectric Properties of TaCu 3 X 4 (X = S, Se, Te) Chalcogenides for Optoelectronic and Energy Applications
by: Issam El Bakkali, et al.
Published: (2025)

Defect-Engineered Multifunctionality in Cu-Doped Bi2Te2: Interplay of Thermoelectric, Piezoelectric, and Optoelectronic Properties from First-Principles Insights
by: Javed, Muhammad Usman, et al.
Published: (2025)

Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations
by: Emmanuel Annan‐Noonoo, et al.
Published: (2025)

A First Principles Study of Structural, Mechanical, Phonon, Optoelectronic, and Thermoelectric Properties of MnX 2 O 4 (X = Al, Cr) Spinels for Photovoltaic and Thermoelectric Applications
by: Muhammad Asim Kamran, et al.
Published: (2025)

Elucidating the Role of Stacking Faults in TlGaSe$_{2}$ on its Thermoelectric Properties
by: Simonian, Tigran, et al.
Published: (2024)

Assessment of Electromechanical and Piezoelectric Properties in HfSe 2 Monolayer From First‐Principles Calculations
by: Hung‐The Dinh, et al.
Published: (2026)

Exploring the Thermodynamic, Elastic, and Optical properties of LaRh2X2 (X = Al, Ga, In) low Tc Superconductors through First-Principles Calculations
by: Rifat, Md. Hasan Shahriar, et al.
Published: (2026)

Electronic Structure, mass fluctuation, and Localized Bond Properties of two-dimensional double-layer transition metal chalcogenide MX$_2$ (M = Mo, W; X = S, Se, Te) Calculated Based on Density Functional Theory and BBC model
by: Tan, Yaorui, et al.
Published: (2024)

Exploring the Electronic, Thermoelectric, and Optical Properties of AsRhX (X = S, Se, Te) Materials for Energy Conversion Applications
by: Faiq Umar, et al.
Published: (2026)

Comprehensive DFT Study of Structural, Mechanical, Dynamical, Electronic, and Optical Properties of ZnX ( X = S, Se, Te) Semiconductors
by: N. Y. Tanisa, et al.
Published: (2026)

Electronic and Mechanical Properties of Tetragonal Nb2Al Under High Pressure: First-Principles Calculations
by: Zhen Jiao
Published: (2016)

Flexibility, Dispersion Property, and Giant Sunlight Absorption of Monolayer MX2 (M = Zr, Hf; X = S, Se) and Related Janus MXY (M = Zr, Hf; X = S, Y = Se)
by: Zhao Zhang, et al.
Published: (2024)

Monolayer Group III Phosphides (XP; X = B, Al, Ga, and In): Structural Stability to Thermoelectrics and Transport Properties
by: Janvi V. Gajjar, et al.
Published: (2025)

Occupied Outer Cationic Orbitals in Dimeric MX2‐Type BaSe2 Compound Lead to Reduced Thermal Conductivity and High Thermoelectric Performance
by: Jie Zhang, et al.
Published: (2024)

Photoluminescence Properties of Te Doped AlGaAsSb Alloys
by: D. O. Toginho Filho
Published: (2005)

Enhanced Thermoelectric Performance of Cu2Se Alloys by Simultaneous Engineering of Thermal and Electrical Transport Properties through S and Te Co‐Doping
by: Mahwish Khan, et al.
Published: (2024)

Optimization of Mechanical and Thermoelectric Properties of SnTe‐Based Semiconductors by Mn Alloying Modulated Precipitation Evolution
by: Houjiang Yang, et al.
Published: (2024)

Regulating Optoelectronic and Thermoelectric Properties of Organic Semiconductors by Heavy Atom Effects
by: Hao He, et al.
Published: (2024)

Cu‐In Co‐Doping and Layered Directional Sintering for High Thermoelectric Efficiency and Mechanical Strength in Bi 2 (Te,Se) 3
by: Hao Zhu, et al.
Published: (2025)

Improved Thermoelectric Performance in Ga‐ and Te‐Co‐introduced Tetrahedrite Cu12Sb4S13
by: Chao Yang, et al.
Published: (2024)

The Electronic Structure and Optical Properties of GeSe 2 : A First‐Principles Study
by: Xin He, et al.
Published: (2025)

Site preference of chalcogen atoms in 1T$^\prime$ $MX_{2(1-x)}Y_{2x}$ ($M=$ Mo and W; $X, Y=$ S, Se, and Te)
by: Ono, Shota, et al.
Published: (2026)

From Metals to Semiconductors: Advancing MXY (M = Ti, Sn, Ir, X = Se, Te, Y = Se, Te) Compounds with Strain Engineering—A Computational Perspective
by: Munaf Aldaoseri, et al.
Published: (2024)